5-エチニル-1,2,3-トリフルオロベンゼン

5-Ethynyl-1,2,3-trifluorobenzene

HCID 22709071

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 158816-55-8
標準SMILES: C#Cc1cc(F)c(F)c(F)c1
InChIKey: BZXWRVPVZZZAKB-UHFFFAOYSA-N
分子式: C8H3F3
平均分子量: 156.1 g/mol
単同位体質量: 156.01868476

名称と識別子

優先名称: 5-Ethynyl-1,2,3-trifluorobenzene
IUPAC: 5-ethynyl-1,2,3-trifluorobenzene
現地名: 5-エチニル-1,2,3-トリフルオロベンゼン
英語名: 3,4,5-Trifluorophenylacetylene
分子式: C8H3F3
分子量: 156.1

名称と別名

5-ethynyl-1,2,3-trifluorobenzene158816-55-8DTXSID40627654RefChem:303037DTXCID10578407692-023-33,4,5-TrifluorophenylacetyleneMFCD08458177C8H3F3SCHEMBL27826973,4,5-Trifluorophenyl acetyleneBZXWRVPVZZZAKB-UHFFFAOYSA-N

名称をさらに表示

5-エチニル-1,2,3-トリフルオロベンゼン3,4,5-トリフルオロフェニルアセチレン3,4,5-Trifluorophenylacetylen5-ETHYNYL-1,2,3-TRIFLUORO-BENZENEBenzene, 5-ethynyl-1,2,3-trifluoro-5-Ethynyl-1,2,3-trifluorobenzene >Benzene, 5-ethynyl-1,2,3-trifluoro- (9CI)

SBB087116AKOS010651472PS-8851SY0310833,4,5-trifluorophenylacetylene, AldrichCPRCS-0059693W17680EN300-1847503

データベース識別子

CAS: 158816-55-8
PubChem CID: 22709071
DTXSID: DTXSID40627654
EC Number: 692-023-3
Nikkaji: J3.539.687J

物性

構造計算による物性

XLogP: 2.5
極性表面積: 0 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 169

物理化学的性質

沸点: 53 · 53-54/1mm
比重(密度): 1.27 · 1.27±0.1 g/cm3(Predicted)
屈折率: 1.472 to · 1.4720 to 1.4760
貯蔵温度: Store at room temperature
外見: clear liquid
色: Colorless to Light orange to Yellow
InChI: InChI=1S/C8H3F3/c1-2-5-3-6(9)8(11)7(10)4-5/h1,3-4H
InChIKey: BZXWRVPVZZZAKB-UHFFFAOYSA-N
SMILES: C1(F)=CC(C#C)=CC(F)=C1F

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (66.7%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesFlam. Liq. 3 (66.7%)

安全データ

wgk: WGK 3
ridadr: UN 1993 3/PG III
hs_code: 2903998090
risk_code: 25
消防法: 危-4-2-III
hazard_code: Xi,T
hazard_note: Irritant
safety_code: 45
hazard_class: 3
packing_group: III
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects